5-(4-chloro-2-methylbenzoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 649414
• 分子式: C20H17ClFN3O
• 平均质量: 369.8198832
• 单一同位素质量: 369.10441808
• SMILES: c12c(CN(C(=O)c3c(cc(cc3)Cl)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C20H17ClFN3O/c1-13-8-16(21)4-7-18(13)20(26)24-11-15-9-23-25(19(15)12-24)10-14-2-5-17(22)6-3-14/h2-9H,10-12H2,1H3
• InChIKey: DCAGUDFUTIKMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methylbenzoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 5-(4-chloro-2-methylbenzoyl)-1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 5-(4-chloro-2-methylbenzoyl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0793924
• LogD (pH = 7.4): 4.07944
• Log P: 4.079441
• 摩尔折射率: 111.5529 cm^3
• 极化性: 37.182858 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3